1-{1'-[2-(cyclopent-2-en-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 737849
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC1C=CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1C=CCC1)nc[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-27-13-18(26)24-9-6-16-19(22-14-21-16)20(24)7-10-23(11-8-20)17(25)12-15-4-2-3-5-15/h2,4,14-15H,3,5-13H2,1H3,(H,21,22)
• InChIKey: HFXASCYBOVHEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(cyclopent-2-en-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[2-(cyclopent-2-en-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(cyclopent-2-en-1-ylacetyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8154736
• LogD (pH = 7.4): -0.37302718
• Log P: -0.3609336
• 摩尔折射率: 103.1104 cm^3
• 极化性: 39.15435 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4